Allyl 2,2,2-trichloroacetimidate

Introduction

CAS No. :	51479-73-3	MDL No. :	MFCD00190710
Formula :	C5H6Cl3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJYZRNWTLPBNOR-UHFFFAOYSA-N
M.W :	202.47	Pubchem ID :	316905
Synonyms :		Chemical Name :	Allyl 2,2,2-trichloroacetimidate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.78
TPSA :	33.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.594 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.181 mg/ml ; 0.000896 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.691 mg/ml ; 0.00341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	1760
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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